(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H31FN4O9 — CID 91374839

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91374839) has the molecular formula C27H31FN4O9 and a molecular weight of 574.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91374839
• Molecular Formula: C27H31FN4O9
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.21
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H31FN4O9/c1-31(2)20-13-6-10-5-12-14(28)7-15(30-16(34)9-32-4-3-11(33)8-32)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(29)40/h7,10-11,13,17,19-20,33,35,41H,3-6,8-9H2,1-2H3,(H2,29,40)(H,30,34)/t10-,11+,13-,17?,19?,20-,27-/m0/s1
• InChIKey: HYXOZGGNMRTRQA-IBVCSKIGSA-N
• XLogP: -1.99
• TPSA: 207.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91374839) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HYXOZGGNMRTRQA-IBVCSKIGSA-N. The full InChI is InChI=1S/C27H31FN4O9/c1-31(2)20-13-6-10-5-12-14(28)7-15(30-16(34)9-32-4-3-11(33)8-32)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(29)40/h7,10-11,13,17,19-20,33,35,41H,3-6,8-9H2,1-2H3,(H2,29,40)(H,30,34)/t10-,11+,13-,17?,19?,20-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 574.56 g/mol, XLogP of -1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91374839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).